119092457
  -OEChem-09041912223D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.7599    0.9430    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985   -0.2806   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.5950    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -1.2957    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.0168    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.4130   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607    2.0046   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196   -1.5701   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -0.2326   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    2.4580   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    2.4588    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    2.1310   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -2.5867   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -0.5235    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02768

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTMKMQQGMKSGEI-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C=CN=C1SO

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2OS/c1-6-3-2-5-4(6)8-7/h2-3,7H,1H3

> <INCHI_KEY>
PTMKMQQGMKSGEI-UHFFFAOYSA-N

> <FORMULA>
C4H6N2OS

> <MOLECULAR_WEIGHT>
130.17

> <EXACT_MASS>
130.020083995

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.425528552823945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazole-2-SO-thioperoxol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.8527273159999998

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.657926475911353

> <JCHEM_PKA_STRONGEST_BASIC>
3.729233780203035

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
31.1195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-6-oxa-2,4-diazabicyclo[3.1.0]hex-2-ene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$